2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C26H19ClN2O6S — CID 73380510

About 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 73380510) has the molecular formula C26H19ClN2O6S and a molecular weight of 522.97 g/mol. Its IUPAC name is 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 73380510
• Molecular Formula: C26H19ClN2O6S
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.07
• IUPAC Name: 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: O=C(COc1ccccc1C=C1SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O)Nc1ccccc1
• InChI: InChI=1S/C26H19ClN2O6S/c27-19-12-22-21(34-15-35-22)10-17(19)13-29-25(31)23(36-26(29)32)11-16-6-4-5-9-20(16)33-14-24(30)28-18-7-2-1-3-8-18/h1-12H,13-15H2,(H,28,30)
• InChIKey: PPSYIYVACHVRFS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 73380510) is 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is O=C(COc1ccccc1C=C1SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O)Nc1ccccc1.

What is the InChIKey of 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is PPSYIYVACHVRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O6S/c27-19-12-22-21(34-15-35-22)10-17(19)13-29-25(31)23(36-26(29)32)11-16-6-4-5-9-20(16)33-14-24(30)28-18-7-2-1-3-8-18/h1-12H,13-15H2,(H,28,30).

What are the key properties of 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 522.97 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 73380510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).